3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanamide

• ChemBase编号: 475474
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N5O3/c24-16(6-9-23-10-7-17(25)21-18(23)26)20-15(12-22-11-8-19-13-22)14-4-2-1-3-5-14/h1-5,7-8,10-11,13,15H,6,9,12H2,(H,20,24)(H,21,25,26)
• InChIKey: WBIBNJGKRXAFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(imidazol-1-yl)-1-phenylethyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3398936
• LogD (pH = 7.4): 0.12267346
• Log P: 0.19128166
• 摩尔折射率: 94.5922 cm^3
• 极化性: 36.001743 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.51
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 7